A computational study of ultrafast acid dissociation and acid-base neutralization reactions. I. the model

Journal of Chemical Physics

Volumn 133, Issue 4, 2010, Pages

  Maurer, Patrick ^a   Thomas, Vibin ^a   Rivard, Ugo ^a   Iftimie, Radu ^a  

^a UNIVERSITÉ DE MONTRÉAL   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; ACID BASE; ACID DISSOCIATION; ACID MOLECULES; CARBOXYLATE IONS; COMPUTATIONAL MODEL; COMPUTATIONAL STUDIES; CONDENSED PHASE; ENTIRE SYSTEM; EXPERIMENTAL DATA; GASPHASE; HYDRATION EFFECTS; HYDRATION STRUCTURE; NON EQUILIBRIUM; PHOTOACIDS; PROTON DISSOCIATION; PROTON DONORS; TIME-RESOLVED; TRISULFONIC ACID; ULTRA-FAST;

CARBOXYLATION; DISSOCIATION; EXCITED STATES; HYDRATION; MOLECULAR DYNAMICS; PROTONS; REACTION KINETICS;

ACIDS;

ANION; ARYLSULFONIC ACID DERIVATIVE; CARBOXYLIC ACID; COLORING AGENT; PHENOL DERIVATIVE; PROTON; PYRANINE; WATER;

ACID BASE BALANCE; ARTICLE; CHEMICAL MODEL; CHEMISTRY; GAS; MOLECULAR DYNAMICS; QUANTUM THEORY; THERMODYNAMICS; TIME;

ACID-BASE EQUILIBRIUM; ANIONS; ARYLSULFONATES; CARBOXYLIC ACIDS; COLORING AGENTS; GASES; MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; PHENOLS; PROTONS; QUANTUM THEORY; THERMODYNAMICS; TIME FACTORS; WATER;

EID: 77955670232     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3461162     Document Type: Article

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